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V(ZnIr)2

Alexandria ALEX

Alex-ID: agm014273570 · Space group: I4/mmm (#139)

Basic Information

Formula
V(ZnIr)2
Alex-ID
agm014273570
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.11
ų
Cell a
2.8397
Å
Cell b
2.8397
Å
Cell c
9.0402
Å
α angle
81.05
°
β angle
98.95
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(ZnIr)2
V
1.00 · 20.0%
Zn
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.3447
eV/atom
Corrected total energy
-31.1206
eV
Raw total energy
-31.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.7706
Total magnetisation
0.3518
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Zn41Ir8 VIr3 VIr

Computed at

2025-04-16 04:59:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014273570).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014273570
data_agm014273570
_cell_length_a     2.83972
_cell_length_b     2.83972
_cell_length_c     9.04019
_cell_angle_alpha  81.05151
_cell_angle_beta   98.94849
_cell_angle_gamma  89.93307
_cell_volume       71.11225
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.19504 0.80496 0.89297 1.00000
  Zn2 Zn 0.80496 0.19504 0.10703 1.00000
  Ir1 Ir 0.40600 0.59400 0.30850 1.00000
  Ir2 Ir 0.59400 0.40600 0.69150 1.00000
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